REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wdi_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.570 176.600 -0.050 0.000 0.988 11 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 11 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 12 F N 1.037 120.992 119.950 0.008 0.000 2.607 12 F HA 0.270 4.797 4.527 0.000 0.000 0.374 12 F C 0.833 176.634 175.800 0.002 0.000 1.104 12 F CA -0.636 57.371 58.000 0.012 0.000 1.296 12 F CB 0.323 39.337 39.000 0.023 0.000 1.085 12 F HN 0.455 nan 8.300 nan 0.000 0.584 13 R N 2.121 122.800 120.500 0.298 0.000 2.200 13 R HA 0.201 4.541 4.340 0.000 0.000 0.208 13 R C 0.949 177.336 176.300 0.145 0.000 1.033 13 R CA 0.905 57.115 56.100 0.182 0.000 1.000 13 R CB -0.580 29.775 30.300 0.092 0.000 0.906 13 R HN 0.711 nan 8.270 nan 0.000 0.462 14 V N -0.581 119.382 119.914 0.082 0.000 0.688 14 V HA -0.491 3.629 4.120 0.000 0.000 0.092 14 V C 0.095 176.158 176.094 -0.052 0.000 0.811 14 V CA 1.621 63.882 62.300 -0.065 0.000 3.105 14 V CB -0.734 31.057 31.823 -0.053 0.000 0.209 14 V HN 0.522 nan 8.190 nan 0.000 0.128 15 R N -0.642 119.820 120.500 -0.062 0.000 3.610 15 R HA -0.247 4.093 4.340 0.000 0.000 0.274 15 R C 0.558 176.806 176.300 -0.087 0.000 1.123 15 R CA 1.212 57.274 56.100 -0.064 0.000 0.747 15 R CB -2.924 27.360 30.300 -0.028 0.000 1.149 15 R HN 0.913 nan 8.270 nan 0.000 0.471 16 N N 0.752 119.364 118.700 -0.146 0.000 2.520 16 N HA -0.098 4.642 4.740 0.000 0.000 0.185 16 N C 1.411 176.819 175.510 -0.171 0.000 1.068 16 N CA 1.319 54.264 53.050 -0.175 0.000 0.911 16 N CB 0.166 38.431 38.487 -0.371 0.000 0.961 16 N HN 0.601 nan 8.380 nan 0.000 0.446 17 R N 0.307 120.709 120.500 -0.164 0.000 1.664 17 R HA 0.215 4.555 4.340 0.000 0.000 0.112 17 R C 0.745 176.996 176.300 -0.082 0.000 0.720 17 R CA -0.644 55.378 56.100 -0.131 0.000 1.864 17 R CB -0.615 29.603 30.300 -0.137 0.000 1.040 17 R HN -0.106 nan 8.270 nan 0.000 0.700 18 I N 1.178 121.708 120.570 -0.066 0.000 5.253 18 I HA -0.282 3.888 4.170 0.000 0.000 0.148 18 I C 0.049 176.144 176.117 -0.035 0.000 1.456 18 I CA 1.562 62.835 61.300 -0.044 0.000 2.570 18 I CB -0.644 37.333 38.000 -0.038 0.000 2.585 18 I HN 0.935 nan 8.210 nan 0.000 0.337 19 K N 0.565 120.941 120.400 -0.039 0.000 2.684 19 K HA 0.177 4.497 4.320 0.000 0.000 0.189 19 K C -0.093 176.493 176.600 -0.025 0.000 1.154 19 K CA -0.464 55.807 56.287 -0.027 0.000 1.109 19 K CB 0.541 33.026 32.500 -0.026 0.000 0.826 19 K HN 0.027 nan 8.250 nan 0.000 0.501 20 R N 0.634 121.116 120.500 -0.029 0.000 2.229 20 R HA 0.288 4.628 4.340 0.000 0.000 0.332 20 R C -0.224 176.066 176.300 -0.017 0.000 0.989 20 R CA -0.229 55.856 56.100 -0.025 0.000 0.842 20 R CB 1.464 31.742 30.300 -0.036 0.000 1.119 20 R HN 0.084 nan 8.270 nan 0.000 0.456 21 T N -0.775 113.774 114.554 -0.010 0.000 3.131 21 T HA 0.073 4.423 4.350 0.000 0.000 0.283 21 T C 1.172 175.871 174.700 -0.002 0.000 0.906 21 T CA 0.146 62.243 62.100 -0.006 0.000 0.882 21 T CB 0.934 69.799 68.868 -0.005 0.000 1.208 21 T HN 0.653 nan 8.240 nan 0.000 0.561 22 G N 2.164 110.964 108.800 0.001 0.000 3.210 22 G HA2 0.263 4.223 3.960 0.000 0.000 0.220 22 G HA3 0.263 4.223 3.960 0.000 0.000 0.220 22 G C 0.276 175.180 174.900 0.006 0.000 1.200 22 G CA -0.476 44.628 45.100 0.006 0.000 0.834 22 G HN 0.422 nan 8.290 nan 0.000 0.524 23 R N -1.929 118.572 120.500 0.001 0.000 3.090 23 R HA -0.168 4.172 4.340 0.000 0.000 0.623 23 R C -0.262 176.040 176.300 0.004 0.000 0.950 23 R CA 0.134 56.234 56.100 0.001 0.000 1.854 23 R CB -0.680 29.622 30.300 0.002 0.000 1.842 23 R HN 0.214 nan 8.270 nan 0.000 0.606 24 L N -0.106 121.118 121.223 0.002 0.000 3.040 24 L HA -0.242 4.098 4.340 0.000 0.000 0.594 24 L C 0.819 177.693 176.870 0.006 0.000 1.002 24 L CA 1.237 56.080 54.840 0.006 0.000 1.305 24 L CB -0.795 41.273 42.059 0.015 0.000 1.539 24 L HN 0.719 nan 8.230 nan 0.000 0.746 25 R N 3.105 123.600 120.500 -0.009 0.000 2.611 25 R HA 0.728 5.068 4.340 0.000 0.000 0.243 25 R C 0.650 176.942 176.300 -0.012 0.000 1.260 25 R CA -0.672 55.413 56.100 -0.025 0.000 1.095 25 R CB 0.654 30.920 30.300 -0.056 0.000 1.259 25 R HN 0.550 nan 8.270 nan 0.000 0.575 26 L N 0.459 121.649 121.223 -0.055 0.000 2.462 26 L HA 0.110 4.450 4.340 0.000 0.000 0.289 26 L C -0.801 175.960 176.870 -0.181 0.000 1.351 26 L CA -0.120 54.699 54.840 -0.035 0.000 0.643 26 L CB 0.988 43.102 42.059 0.090 0.000 0.950 26 L HN 0.538 nan 8.230 nan 0.000 0.516 27 S N -0.147 115.455 115.700 -0.164 0.000 2.573 27 S HA 0.537 5.007 4.470 0.000 0.000 0.277 27 S C -0.073 174.444 174.600 -0.138 0.000 1.346 27 S CA 0.034 58.107 58.200 -0.212 0.000 1.034 27 S CB 0.886 63.999 63.200 -0.146 0.000 0.879 27 S HN 0.281 nan 8.310 nan 0.000 0.528 28 V N 4.229 124.063 119.914 -0.134 0.000 3.074 28 V HA 0.608 4.728 4.120 0.000 0.000 0.314 28 V C -0.850 175.336 176.094 0.154 0.000 1.117 28 V CA -0.873 61.450 62.300 0.038 0.000 1.014 28 V CB 1.999 33.861 31.823 0.065 0.000 1.057 28 V HN 0.872 nan 8.190 nan 0.000 0.438 29 F N 2.849 122.831 119.950 0.053 0.000 2.612 29 F HA 0.682 5.209 4.527 0.000 0.000 0.332 29 F C -0.327 175.559 175.800 0.143 0.000 1.167 29 F CA -1.002 57.031 58.000 0.055 0.000 0.970 29 F CB 1.349 40.329 39.000 -0.034 0.000 1.234 29 F HN 0.500 nan 8.300 nan 0.000 0.453 30 R N 4.120 124.934 120.500 0.524 0.000 2.254 30 R HA 0.439 4.779 4.340 0.000 0.000 0.318 30 R C -1.219 175.111 176.300 0.050 0.000 1.031 30 R CA -0.056 56.166 56.100 0.203 0.000 0.905 30 R CB 1.532 31.949 30.300 0.195 0.000 1.050 30 R HN 0.570 nan 8.270 nan 0.000 0.456 31 S N 3.377 119.015 115.700 -0.103 0.000 2.568 31 S HA 0.349 4.819 4.470 0.000 0.000 0.293 31 S C 1.008 175.595 174.600 -0.022 0.000 1.089 31 S CA -0.835 57.290 58.200 -0.125 0.000 0.945 31 S CB 0.991 64.047 63.200 -0.242 0.000 1.077 31 S HN 0.675 nan 8.310 nan 0.000 0.485 32 L N 2.373 123.594 121.223 -0.004 0.000 2.187 32 L HA -0.007 4.333 4.340 0.000 0.000 0.213 32 L C 2.026 178.883 176.870 -0.022 0.000 1.100 32 L CA 1.035 55.875 54.840 0.000 0.000 0.765 32 L CB -0.179 41.883 42.059 0.006 0.000 0.904 32 L HN 0.555 nan 8.230 nan 0.000 0.437 33 K N -2.395 117.974 120.400 -0.053 0.000 2.450 33 K HA 0.269 4.589 4.320 0.000 0.000 0.206 33 K C 0.333 176.932 176.600 -0.003 0.000 1.148 33 K CA 0.216 56.460 56.287 -0.071 0.000 1.014 33 K CB 0.699 33.105 32.500 -0.156 0.000 0.966 33 K HN 0.373 nan 8.250 nan 0.000 0.566 34 H N -1.004 117.994 119.070 -0.121 0.000 3.436 34 H HA 0.526 5.082 4.556 0.000 0.000 0.312 34 H C -0.922 174.314 175.328 -0.153 0.000 1.675 34 H CA -1.020 54.916 56.048 -0.188 0.000 1.361 34 H CB 2.532 32.134 29.762 -0.266 0.000 1.731 34 H HN -0.144 nan 8.280 nan 0.000 0.732 35 I N 1.898 122.415 120.570 -0.089 0.000 2.424 35 I HA -0.005 4.165 4.170 0.000 0.000 0.233 35 I C -1.641 174.460 176.117 -0.027 0.000 1.400 35 I CA -0.234 61.063 61.300 -0.005 0.000 1.421 35 I CB -0.389 37.608 38.000 -0.005 0.000 1.817 35 I HN 0.393 nan 8.210 nan 0.000 0.385 36 Y N 5.249 125.504 120.300 -0.075 0.000 2.421 36 Y HA 0.854 5.404 4.550 0.000 0.000 0.366 36 Y C 0.856 176.782 175.900 0.043 0.000 1.360 36 Y CA -0.325 57.761 58.100 -0.024 0.000 1.663 36 Y CB 0.550 39.036 38.460 0.043 0.000 1.677 36 Y HN 0.572 nan 8.280 nan 0.000 0.584 37 A N 0.057 123.024 122.820 0.244 0.000 2.562 37 A HA 0.494 4.814 4.320 0.000 0.000 0.305 37 A C -1.463 176.185 177.584 0.107 0.000 1.059 37 A CA -0.851 51.275 52.037 0.149 0.000 0.835 37 A CB 0.778 19.853 19.000 0.125 0.000 1.299 37 A HN 0.639 nan 8.150 nan 0.000 0.392 38 Q N 1.245 121.085 119.800 0.067 0.000 2.387 38 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 38 Q C -1.103 174.911 176.000 0.023 0.000 1.089 38 Q CA -1.003 54.824 55.803 0.041 0.000 0.824 38 Q CB 2.523 31.273 28.738 0.021 0.000 1.367 38 Q HN 0.601 nan 8.270 nan 0.000 0.443 39 I N 3.254 123.838 120.570 0.023 0.000 2.428 39 I HA 0.357 4.527 4.170 0.000 0.000 0.279 39 I C -0.376 175.745 176.117 0.007 0.000 1.040 39 I CA -0.299 61.013 61.300 0.020 0.000 1.171 39 I CB 0.653 38.672 38.000 0.031 0.000 1.312 39 I HN 0.514 nan 8.210 nan 0.000 0.470 40 I N 4.648 125.214 120.570 -0.007 0.000 2.440 40 I HA 0.202 4.372 4.170 0.000 0.000 0.294 40 I C 0.166 176.277 176.117 -0.010 0.000 0.995 40 I CA -0.386 60.907 61.300 -0.013 0.000 1.306 40 I CB 1.370 39.353 38.000 -0.028 0.000 1.407 40 I HN 0.422 nan 8.210 nan 0.000 0.501 41 D N 4.541 124.936 120.400 -0.008 0.000 2.483 41 D HA 0.242 4.882 4.640 0.000 0.000 0.281 41 D C -0.385 175.909 176.300 -0.010 0.000 1.174 41 D CA -0.445 53.552 54.000 -0.006 0.000 0.938 41 D CB 0.388 41.187 40.800 -0.001 0.000 1.002 41 D HN 0.363 nan 8.370 nan 0.000 0.501 42 D N 1.249 121.640 120.400 -0.014 0.000 2.278 42 D HA 0.027 4.667 4.640 0.000 0.000 0.240 42 D C 0.775 177.068 176.300 -0.012 0.000 1.347 42 D CA 0.199 54.189 54.000 -0.016 0.000 0.945 42 D CB 0.384 41.171 40.800 -0.021 0.000 1.175 42 D HN 0.220 nan 8.370 nan 0.000 0.519 43 E N -1.258 118.935 120.200 -0.012 0.000 3.547 43 E HA -0.303 4.047 4.350 0.000 0.000 0.300 43 E C 0.694 177.290 176.600 -0.007 0.000 0.857 43 E CA 1.447 57.841 56.400 -0.009 0.000 1.039 43 E CB -0.851 28.844 29.700 -0.008 0.000 1.524 43 E HN 0.604 nan 8.360 nan 0.000 0.457 44 K N -1.658 118.737 120.400 -0.008 0.000 2.604 44 K HA 0.153 4.473 4.320 0.000 0.000 0.201 44 K C 1.021 177.617 176.600 -0.007 0.000 1.733 44 K CA 0.815 57.098 56.287 -0.006 0.000 1.115 44 K CB 0.619 33.117 32.500 -0.004 0.000 1.532 44 K HN 0.143 nan 8.250 nan 0.000 0.595 45 G N 1.778 110.572 108.800 -0.010 0.000 2.155 45 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 45 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 45 G C 0.236 175.130 174.900 -0.009 0.000 0.983 45 G CA 0.738 45.831 45.100 -0.012 0.000 0.676 45 G HN 0.146 nan 8.290 nan 0.000 0.528 46 V N -0.638 119.273 119.914 -0.006 0.000 3.709 46 V HA 0.803 4.923 4.120 0.000 0.000 0.276 46 V C 0.916 177.009 176.094 -0.003 0.000 0.967 46 V CA 0.434 62.732 62.300 -0.003 0.000 0.944 46 V CB 1.378 33.202 31.823 0.000 0.000 1.243 46 V HN 0.441 nan 8.190 nan 0.000 0.413 47 T N 0.676 115.232 114.554 0.002 0.000 3.509 47 T HA 0.314 4.664 4.350 0.000 0.000 0.330 47 T C 0.210 174.917 174.700 0.011 0.000 0.851 47 T CA -0.454 61.650 62.100 0.006 0.000 1.057 47 T CB 0.994 69.866 68.868 0.008 0.000 1.023 47 T HN 0.272 nan 8.240 nan 0.000 0.470 48 L N 2.200 123.431 121.223 0.012 0.000 1.970 48 L HA 0.041 4.381 4.340 0.000 0.000 0.212 48 L C 1.220 178.101 176.870 0.018 0.000 1.071 48 L CA 1.675 56.524 54.840 0.014 0.000 0.751 48 L CB -0.534 41.533 42.059 0.014 0.000 0.889 48 L HN 0.462 nan 8.230 nan 0.000 0.432 49 V N -2.354 117.573 119.914 0.023 0.000 3.204 49 V HA 0.829 4.949 4.120 0.000 0.000 0.316 49 V C -0.553 175.562 176.094 0.034 0.000 1.160 49 V CA -0.374 61.942 62.300 0.027 0.000 1.044 49 V CB 1.844 33.685 31.823 0.029 0.000 1.136 49 V HN 0.302 nan 8.190 nan 0.000 0.455 50 S N -0.440 115.283 115.700 0.037 0.000 2.602 50 S HA 0.706 5.176 4.470 0.000 0.000 0.301 50 S C -0.880 173.744 174.600 0.040 0.000 1.091 50 S CA -0.018 58.212 58.200 0.050 0.000 0.895 50 S CB 1.061 64.295 63.200 0.056 0.000 1.090 50 S HN 1.848 nan 8.310 nan 0.000 0.449 51 A N 2.243 125.089 122.820 0.043 0.000 3.216 51 A HA 0.736 5.056 4.320 0.000 0.000 0.321 51 A C 0.443 178.013 177.584 -0.022 0.000 1.042 51 A CA -0.172 51.870 52.037 0.009 0.000 0.838 51 A CB -0.223 18.783 19.000 0.011 0.000 1.136 51 A HN 1.777 nan 8.150 nan 0.000 0.483 52 S N 0.369 116.037 115.700 -0.053 0.000 2.589 52 S HA 0.339 4.809 4.470 0.000 0.000 0.256 52 S C 1.036 175.428 174.600 -0.348 0.000 1.383 52 S CA 0.602 58.665 58.200 -0.229 0.000 0.983 52 S CB 0.737 63.743 63.200 -0.323 0.000 0.908 52 S HN 0.999 nan 8.310 nan 0.000 0.572 53 S N -0.404 114.914 115.700 -0.637 0.000 2.389 53 S HA 0.238 4.708 4.470 0.000 0.000 0.230 53 S C 1.696 175.994 174.600 -0.503 0.000 1.197 53 S CA -0.314 57.588 58.200 -0.496 0.000 1.092 53 S CB -0.710 62.199 63.200 -0.485 0.000 1.050 53 S HN 0.612 nan 8.310 nan 0.000 0.466 54 L N 1.425 122.406 121.223 -0.402 0.000 2.198 54 L HA -0.190 4.150 4.340 0.000 0.000 0.218 54 L C 2.201 178.974 176.870 -0.162 0.000 1.084 54 L CA 2.235 56.982 54.840 -0.155 0.000 0.779 54 L CB -2.309 39.825 42.059 0.125 0.000 0.890 54 L HN 0.682 nan 8.230 nan 0.000 0.439 55 A N -1.337 121.234 122.820 -0.416 0.000 2.426 55 A HA 0.192 4.512 4.320 0.000 0.000 0.247 55 A C 1.797 179.274 177.584 -0.179 0.000 1.389 55 A CA 0.533 52.446 52.037 -0.207 0.000 1.129 55 A CB -0.574 18.302 19.000 -0.206 0.000 0.928 55 A HN 0.519 nan 8.150 nan 0.000 0.557 56 L N -3.623 117.505 121.223 -0.159 0.000 2.885 56 L HA 0.407 4.747 4.340 0.000 0.000 0.263 56 L C 0.742 177.570 176.870 -0.070 0.000 1.033 56 L CA 0.927 55.703 54.840 -0.106 0.000 1.051 56 L CB 0.321 42.305 42.059 -0.125 0.000 1.860 56 L HN 0.328 nan 8.230 nan 0.000 0.544 57 K N -1.578 118.777 120.400 -0.075 0.000 7.718 57 K HA 0.025 4.345 4.320 0.000 0.000 0.202 57 K C -0.863 175.707 176.600 -0.049 0.000 1.801 57 K CA 0.126 56.385 56.287 -0.047 0.000 1.015 57 K CB -0.553 31.925 32.500 -0.037 0.000 1.084 57 K HN -0.072 nan 8.250 nan 0.000 0.404 58 L N 2.287 123.480 121.223 -0.050 0.000 2.110 58 L HA -0.291 4.049 4.340 0.000 0.000 0.409 58 L C 0.484 177.334 176.870 -0.035 0.000 1.068 58 L CA 1.902 56.715 54.840 -0.046 0.000 1.119 58 L CB -0.362 41.658 42.059 -0.064 0.000 0.128 58 L HN 0.564 nan 8.230 nan 0.000 0.519 59 K N 0.881 121.262 120.400 -0.031 0.000 2.879 59 K HA 0.316 4.636 4.320 0.000 0.000 0.324 59 K C 0.897 177.484 176.600 -0.021 0.000 1.081 59 K CA 0.745 57.018 56.287 -0.024 0.000 1.003 59 K CB -0.300 32.187 32.500 -0.023 0.000 0.988 59 K HN 0.835 nan 8.250 nan 0.000 0.446 60 G N -0.317 108.472 108.800 -0.019 0.000 4.908 60 G HA2 -0.013 3.947 3.960 0.000 0.000 0.267 60 G HA3 -0.013 3.947 3.960 0.000 0.000 0.267 60 G C 0.205 175.095 174.900 -0.017 0.000 0.958 60 G CA -0.334 44.756 45.100 -0.016 0.000 0.743 60 G HN 0.577 nan 8.290 nan 0.000 0.410 61 N N 0.019 118.706 118.700 -0.021 0.000 2.158 61 N HA 0.031 4.771 4.740 0.000 0.000 0.190 61 N C 1.275 176.771 175.510 -0.023 0.000 1.060 61 N CA 0.888 53.925 53.050 -0.022 0.000 0.872 61 N CB 0.130 38.602 38.487 -0.025 0.000 1.055 61 N HN 0.051 nan 8.380 nan 0.000 0.452 62 K N -2.029 118.354 120.400 -0.028 0.000 7.130 62 K HA -0.100 4.220 4.320 0.000 0.000 0.226 62 K C 1.687 178.263 176.600 -0.039 0.000 2.084 62 K CA 1.060 57.329 56.287 -0.030 0.000 1.144 62 K CB -1.564 30.919 32.500 -0.029 0.000 1.695 62 K HN 0.441 nan 8.250 nan 0.000 0.384 63 T N 0.711 115.235 114.554 -0.049 0.000 2.622 63 T HA -0.181 4.169 4.350 0.000 0.000 0.266 63 T C 1.696 176.363 174.700 -0.056 0.000 1.047 63 T CA 2.199 64.260 62.100 -0.065 0.000 1.159 63 T CB -0.385 68.434 68.868 -0.082 0.000 0.863 63 T HN 0.477 nan 8.240 nan 0.000 0.422 64 E N 0.721 120.893 120.200 -0.047 0.000 2.219 64 E HA -0.152 4.198 4.350 0.000 0.000 0.198 64 E C 2.083 178.660 176.600 -0.038 0.000 0.998 64 E CA 1.189 57.565 56.400 -0.040 0.000 0.818 64 E CB -0.256 29.424 29.700 -0.033 0.000 0.741 64 E HN 0.492 nan 8.360 nan 0.000 0.477 65 V N 0.850 120.741 119.914 -0.038 0.000 2.427 65 V HA -0.209 3.911 4.120 0.000 0.000 0.248 65 V C 2.437 178.507 176.094 -0.041 0.000 1.051 65 V CA 1.525 63.801 62.300 -0.040 0.000 1.048 65 V CB -0.688 31.110 31.823 -0.042 0.000 0.666 65 V HN 0.439 nan 8.190 nan 0.000 0.456 66 A N 0.168 122.964 122.820 -0.041 0.000 1.940 66 A HA -0.210 4.110 4.320 0.000 0.000 0.219 66 A C 2.372 179.936 177.584 -0.032 0.000 1.176 66 A CA 1.526 53.543 52.037 -0.034 0.000 0.631 66 A CB -0.412 18.562 19.000 -0.043 0.000 0.814 66 A HN 0.402 nan 8.150 nan 0.000 0.446 67 R N -0.087 120.389 120.500 -0.039 0.000 2.088 67 R HA -0.160 4.180 4.340 0.000 0.000 0.232 67 R C 2.346 178.632 176.300 -0.024 0.000 1.136 67 R CA 1.908 57.988 56.100 -0.034 0.000 0.926 67 R CB -1.218 29.061 30.300 -0.034 0.000 0.837 67 R HN 0.790 nan 8.270 nan 0.000 0.429 68 Q N 0.256 120.041 119.800 -0.026 0.000 2.014 68 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 68 Q C 2.111 178.098 176.000 -0.022 0.000 0.993 68 Q CA 1.709 57.498 55.803 -0.024 0.000 0.850 68 Q CB -0.571 28.150 28.738 -0.027 0.000 0.916 68 Q HN 0.171 nan 8.270 nan 0.000 0.417 69 V N 1.003 120.899 119.914 -0.029 0.000 2.794 69 V HA -0.189 3.931 4.120 0.000 0.000 0.260 69 V C 1.736 177.826 176.094 -0.005 0.000 1.103 69 V CA 2.122 64.404 62.300 -0.030 0.000 1.125 69 V CB -0.749 31.046 31.823 -0.047 0.000 0.702 69 V HN 0.501 nan 8.190 nan 0.000 0.494 70 G N 0.023 108.823 108.800 -0.001 0.000 2.456 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 70 G C 1.536 176.444 174.900 0.013 0.000 1.215 70 G CA 0.567 45.676 45.100 0.015 0.000 0.805 70 G HN 0.491 nan 8.290 nan 0.000 0.537 71 R N 0.940 121.441 120.500 0.002 0.000 2.185 71 R HA -0.068 4.272 4.340 0.000 0.000 0.247 71 R C 2.793 179.095 176.300 0.004 0.000 1.159 71 R CA 0.973 57.074 56.100 0.003 0.000 0.988 71 R CB -0.397 29.900 30.300 -0.004 0.000 0.871 71 R HN 0.366 nan 8.270 nan 0.000 0.458 72 A N 1.638 124.458 122.820 0.001 0.000 1.824 72 A HA -0.170 4.150 4.320 0.000 0.000 0.215 72 A C 2.139 179.729 177.584 0.009 0.000 1.209 72 A CA 1.214 53.250 52.037 -0.001 0.000 0.614 72 A CB -0.839 18.154 19.000 -0.011 0.000 0.852 72 A HN 0.314 nan 8.150 nan 0.000 0.447 73 L N -0.795 120.439 121.223 0.018 0.000 2.081 73 L HA -0.226 4.114 4.340 0.000 0.000 0.212 73 L C 2.792 179.681 176.870 0.031 0.000 1.080 73 L CA 1.462 56.320 54.840 0.030 0.000 0.754 73 L CB -0.534 41.555 42.059 0.050 0.000 0.893 73 L HN 0.516 nan 8.230 nan 0.000 0.433 74 A N 0.160 122.998 122.820 0.030 0.000 1.908 74 A HA -0.333 3.987 4.320 0.000 0.000 0.211 74 A C 1.848 179.445 177.584 0.020 0.000 1.225 74 A CA 2.156 54.209 52.037 0.027 0.000 0.689 74 A CB -1.097 17.915 19.000 0.021 0.000 0.843 74 A HN 0.561 nan 8.150 nan 0.000 0.472 75 E N -0.390 119.818 120.200 0.014 0.000 2.103 75 E HA -0.348 4.002 4.350 0.000 0.000 0.229 75 E C 2.000 178.607 176.600 0.012 0.000 1.061 75 E CA 2.109 58.516 56.400 0.011 0.000 0.916 75 E CB -0.446 29.258 29.700 0.006 0.000 0.806 75 E HN 0.605 nan 8.360 nan 0.000 0.489 76 K N 0.370 120.777 120.400 0.012 0.000 2.066 76 K HA -0.318 4.002 4.320 0.000 0.000 0.221 76 K C 2.218 178.827 176.600 0.016 0.000 1.056 76 K CA 1.803 58.098 56.287 0.013 0.000 0.950 76 K CB -0.493 32.015 32.500 0.013 0.000 0.726 76 K HN 0.217 nan 8.250 nan 0.000 0.456 77 A N 1.507 124.339 122.820 0.020 0.000 1.837 77 A HA -0.211 4.109 4.320 0.000 0.000 0.216 77 A C 2.173 179.769 177.584 0.019 0.000 1.210 77 A CA 1.882 53.932 52.037 0.023 0.000 0.632 77 A CB -1.066 17.952 19.000 0.030 0.000 0.843 77 A HN 0.278 nan 8.150 nan 0.000 0.448 78 L N -0.949 120.286 121.223 0.019 0.000 2.167 78 L HA -0.399 3.941 4.340 0.000 0.000 0.241 78 L C 2.601 179.479 176.870 0.013 0.000 1.123 78 L CA 1.963 56.813 54.840 0.016 0.000 0.849 78 L CB -0.822 41.246 42.059 0.014 0.000 0.947 78 L HN 0.497 nan 8.230 nan 0.000 0.449 79 A N -1.423 121.404 122.820 0.011 0.000 2.253 79 A HA 0.048 4.368 4.320 0.000 0.000 0.203 79 A C 1.601 179.191 177.584 0.010 0.000 1.272 79 A CA 1.013 53.055 52.037 0.010 0.000 0.847 79 A CB -0.443 18.562 19.000 0.008 0.000 0.772 79 A HN 0.368 nan 8.150 nan 0.000 0.494 80 L N -2.805 118.425 121.223 0.011 0.000 2.685 80 L HA 0.394 4.734 4.340 0.000 0.000 0.235 80 L C 1.552 178.428 176.870 0.011 0.000 1.070 80 L CA 1.194 56.041 54.840 0.011 0.000 0.888 80 L CB 0.114 42.181 42.059 0.013 0.000 1.203 80 L HN 0.505 nan 8.230 nan 0.000 0.499 81 G N -0.706 108.101 108.800 0.012 0.000 2.174 81 G HA2 -0.087 3.873 3.960 0.000 0.000 0.140 81 G HA3 -0.087 3.873 3.960 0.000 0.000 0.140 81 G C 0.017 174.925 174.900 0.013 0.000 1.031 81 G CA -0.618 44.489 45.100 0.011 0.000 0.728 81 G HN -0.009 nan 8.290 nan 0.000 0.496 82 I N 0.186 120.765 120.570 0.016 0.000 2.566 82 I HA 0.664 4.834 4.170 0.000 0.000 0.303 82 I C 0.882 177.012 176.117 0.021 0.000 0.983 82 I CA -0.013 61.299 61.300 0.020 0.000 1.235 82 I CB 1.640 39.654 38.000 0.024 0.000 1.386 82 I HN 0.300 nan 8.210 nan 0.000 0.494 83 K N 2.474 122.888 120.400 0.024 0.000 1.796 83 K HA -0.014 4.306 4.320 0.000 0.000 0.105 83 K C -0.240 176.377 176.600 0.028 0.000 2.302 83 K CA -0.106 56.196 56.287 0.025 0.000 1.130 83 K CB 0.231 32.742 32.500 0.019 0.000 2.552 83 K HN 0.478 nan 8.250 nan 0.000 0.410 84 Q N 1.769 121.585 119.800 0.026 0.000 2.348 84 Q HA 0.505 4.845 4.340 0.000 0.000 0.265 84 Q C -0.403 175.616 176.000 0.032 0.000 0.998 84 Q CA -0.208 55.611 55.803 0.028 0.000 0.831 84 Q CB 1.736 30.486 28.738 0.021 0.000 1.251 84 Q HN 0.229 nan 8.270 nan 0.000 0.456 85 V N 0.054 119.993 119.914 0.042 0.000 6.461 85 V HA 1.050 5.170 4.120 0.000 0.000 0.306 85 V C -1.248 174.880 176.094 0.056 0.000 1.676 85 V CA -0.458 61.869 62.300 0.045 0.000 0.678 85 V CB 0.786 32.641 31.823 0.053 0.000 1.523 85 V HN 0.994 nan 8.190 nan 0.000 0.390 86 A N -0.525 122.341 122.820 0.077 0.000 2.547 86 A HA 0.696 5.016 4.320 0.000 0.000 0.300 86 A C -1.056 176.614 177.584 0.143 0.000 1.061 86 A CA -0.281 51.815 52.037 0.098 0.000 0.808 86 A CB 0.673 19.704 19.000 0.052 0.000 1.304 86 A HN 1.450 nan 8.150 nan 0.000 0.393 87 F N 1.958 121.933 119.950 0.042 0.000 2.142 87 F HA 0.403 4.930 4.527 0.000 0.000 0.262 87 F C 1.181 176.998 175.800 0.028 0.000 1.157 87 F CA 2.128 60.166 58.000 0.064 0.000 1.267 87 F CB 0.381 39.457 39.000 0.127 0.000 1.637 87 F HN 0.883 nan 8.300 nan 0.000 0.484 88 D N -1.152 118.649 120.400 -0.998 0.000 5.152 88 D HA 0.094 4.734 4.640 0.000 0.000 0.297 88 D C -1.161 174.640 176.300 -0.831 0.000 1.890 88 D CA 0.038 53.613 54.000 -0.708 0.000 0.988 88 D CB 0.239 40.746 40.800 -0.487 0.000 2.025 88 D HN 0.392 nan 8.370 nan 0.000 0.629 89 R N 0.639 120.762 120.500 -0.629 0.000 1.654 89 R HA -0.049 4.291 4.340 0.000 0.000 0.396 89 R C 0.681 176.761 176.300 -0.366 0.000 1.258 89 R CA 1.057 56.958 56.100 -0.333 0.000 1.036 89 R CB -1.743 28.518 30.300 -0.064 0.000 3.126 89 R HN 0.600 nan 8.270 nan 0.000 0.490 90 G N 6.007 114.642 108.800 -0.274 0.000 2.700 90 G HA2 -0.177 3.783 3.960 0.000 0.000 0.179 90 G HA3 -0.177 3.783 3.960 0.000 0.000 0.179 90 G C -1.402 173.357 174.900 -0.235 0.000 1.497 90 G CA 0.710 45.637 45.100 -0.289 0.000 0.839 90 G HN 0.575 nan 8.290 nan 0.000 0.540 91 P HA -0.030 nan 4.420 nan 0.000 0.301 91 P C 0.608 177.990 177.300 0.136 0.000 1.560 91 P CA 0.217 63.212 63.100 -0.174 0.000 0.784 91 P CB -0.700 30.654 31.700 -0.576 0.000 1.715 92 Y N 0.403 120.683 120.300 -0.033 0.000 2.026 92 Y HA -0.141 4.409 4.550 0.000 0.000 0.253 92 Y C 1.242 177.202 175.900 0.100 0.000 1.098 92 Y CA 0.946 59.088 58.100 0.071 0.000 1.074 92 Y CB -1.922 36.635 38.460 0.161 0.000 0.971 92 Y HN 0.119 nan 8.280 nan 0.000 0.482 93 K N -0.906 119.263 120.400 -0.384 0.000 3.466 93 K HA -0.263 4.057 4.320 0.000 0.000 0.276 93 K C -0.882 175.590 176.600 -0.213 0.000 1.128 93 K CA 0.965 57.042 56.287 -0.350 0.000 0.829 93 K CB -2.897 29.574 32.500 -0.047 0.000 1.334 93 K HN 0.636 nan 8.250 nan 0.000 0.461 94 Y N 2.358 122.315 120.300 -0.572 0.000 2.498 94 Y HA -0.057 4.493 4.550 0.000 0.000 0.432 94 Y C 0.357 176.251 175.900 -0.010 0.000 1.342 94 Y CA 2.146 60.133 58.100 -0.189 0.000 1.845 94 Y CB -0.286 38.055 38.460 -0.199 0.000 1.258 94 Y HN 0.614 nan 8.280 nan 0.000 0.424 95 H N 2.392 121.335 119.070 -0.212 0.000 2.902 95 H HA 0.471 5.027 4.556 0.000 0.000 0.297 95 H C 0.832 176.072 175.328 -0.147 0.000 1.406 95 H CA -0.374 55.582 56.048 -0.154 0.000 1.134 95 H CB 0.645 30.366 29.762 -0.068 0.000 1.833 95 H HN 0.552 nan 8.280 nan 0.000 0.527 96 G N 1.518 109.769 108.800 -0.914 0.000 2.723 96 G HA2 -0.472 3.488 3.960 0.000 0.000 0.356 96 G HA3 -0.472 3.488 3.960 0.000 0.000 0.356 96 G C 0.808 175.532 174.900 -0.295 0.000 1.164 96 G CA 2.096 46.839 45.100 -0.595 0.000 0.939 96 G HN 1.016 nan 8.290 nan 0.000 0.570 97 R N 0.883 121.269 120.500 -0.191 0.000 2.446 97 R HA 0.265 4.605 4.340 0.000 0.000 0.209 97 R C 1.139 177.359 176.300 -0.133 0.000 1.175 97 R CA 0.719 56.750 56.100 -0.114 0.000 1.154 97 R CB -1.405 28.871 30.300 -0.040 0.000 0.824 97 R HN 1.026 nan 8.270 nan 0.000 0.485 98 V N 2.317 122.088 119.914 -0.240 0.000 2.699 98 V HA -0.136 3.984 4.120 0.000 0.000 0.296 98 V C 0.505 176.467 176.094 -0.219 0.000 1.030 98 V CA 0.679 62.764 62.300 -0.359 0.000 1.219 98 V CB 0.026 31.580 31.823 -0.448 0.000 0.848 98 V HN 0.463 nan 8.190 nan 0.000 0.468 99 K N 5.908 126.197 120.400 -0.184 0.000 2.546 99 K HA 0.194 4.514 4.320 0.000 0.000 0.198 99 K C 1.007 177.546 176.600 -0.102 0.000 1.028 99 K CA 0.662 56.901 56.287 -0.079 0.000 1.150 99 K CB -0.387 32.139 32.500 0.045 0.000 0.876 99 K HN 0.892 nan 8.250 nan 0.000 0.508 100 A N 2.804 125.535 122.820 -0.148 0.000 2.802 100 A HA -0.046 4.274 4.320 0.000 0.000 0.291 100 A C 0.533 178.090 177.584 -0.045 0.000 1.609 100 A CA 0.238 52.224 52.037 -0.086 0.000 1.132 100 A CB -1.018 17.942 19.000 -0.067 0.000 0.930 100 A HN 0.307 nan 8.150 nan 0.000 0.583 101 L N -0.010 121.196 121.223 -0.029 0.000 2.309 101 L HA 0.807 5.147 4.340 0.000 0.000 0.282 101 L C 0.756 177.626 176.870 0.000 0.000 1.036 101 L CA -0.148 54.687 54.840 -0.007 0.000 0.806 101 L CB -0.218 41.847 42.059 0.011 0.000 1.220 101 L HN 0.437 nan 8.230 nan 0.000 0.429 102 A N 3.153 125.973 122.820 0.001 0.000 1.836 102 A HA -0.085 4.235 4.320 0.000 0.000 0.212 102 A C 1.709 179.299 177.584 0.010 0.000 1.243 102 A CA 1.295 53.334 52.037 0.004 0.000 0.620 102 A CB -0.680 18.321 19.000 0.002 0.000 0.889 102 A HN 0.895 nan 8.150 nan 0.000 0.463 103 E N -0.090 120.116 120.200 0.011 0.000 2.330 103 E HA -0.262 4.088 4.350 0.000 0.000 0.239 103 E C 1.423 178.035 176.600 0.020 0.000 1.097 103 E CA 1.466 57.874 56.400 0.014 0.000 1.031 103 E CB -1.931 27.778 29.700 0.015 0.000 0.885 103 E HN 0.632 nan 8.360 nan 0.000 0.479 104 G N 0.996 109.813 108.800 0.028 0.000 2.401 104 G HA2 0.146 4.106 3.960 0.000 0.000 0.288 104 G HA3 0.146 4.106 3.960 0.000 0.000 0.288 104 G C 0.641 175.560 174.900 0.032 0.000 0.917 104 G CA 0.490 45.613 45.100 0.037 0.000 1.610 104 G HN 0.361 nan 8.290 nan 0.000 0.439 105 A N 3.559 126.395 122.820 0.027 0.000 2.281 105 A HA 0.121 4.441 4.320 0.000 0.000 0.231 105 A C 2.126 179.726 177.584 0.026 0.000 1.317 105 A CA -0.025 52.025 52.037 0.022 0.000 0.959 105 A CB -0.193 18.817 19.000 0.017 0.000 0.900 105 A HN 0.594 nan 8.150 nan 0.000 0.497 106 R N 0.395 120.917 120.500 0.037 0.000 2.310 106 R HA 0.044 4.384 4.340 0.000 0.000 0.202 106 R C -0.134 176.189 176.300 0.039 0.000 0.933 106 R CA 0.946 57.072 56.100 0.043 0.000 1.054 106 R CB -0.569 29.770 30.300 0.065 0.000 0.985 106 R HN 0.495 nan 8.270 nan 0.000 0.489 107 E N -2.502 117.715 120.200 0.029 0.000 9.197 107 E HA -0.187 4.163 4.350 0.000 0.000 0.478 107 E C 0.389 176.999 176.600 0.016 0.000 1.409 107 E CA 2.033 58.443 56.400 0.017 0.000 2.454 107 E CB -1.209 28.498 29.700 0.012 0.000 1.029 107 E HN 0.338 nan 8.360 nan 0.000 0.289 108 G N -0.757 108.039 108.800 -0.006 0.000 2.317 108 G HA2 0.167 4.127 3.960 0.000 0.000 0.227 108 G HA3 0.167 4.127 3.960 0.000 0.000 0.227 108 G C 0.977 175.865 174.900 -0.020 0.000 1.042 108 G CA 0.740 45.821 45.100 -0.032 0.000 0.623 108 G HN 1.754 nan 8.290 nan 0.000 0.509 109 G N 0.000 108.796 108.800 -0.006 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925